4-(1,3-benzothiazol-2-ylsulfanyl)butanoic acid

• ChemBase ID: 110433
• Molecular Formular: C11H11NO2S2
• Molecular Mass: 253.34054
• Monoisotopic Mass: 253.0231206
• SMILES: OC(=O)CCCSc1nc2c(s1)cccc2
• Canonical SMILES: OC(=O)CCCSc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H11NO2S2/c13-10(14)6-3-7-15-11-12-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7H2,(H,13,14)
• InChIKey: VLBFSFGWNXSNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-ylsulfanyl)butanoic acid
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-ylsulfanyl)butanoic acid
• Synonyms: γ-MERCAPTOBENZOTHIAZOLYL-2-BUTYRIC ACID; 4-(Benzothiazol-2-ylsulfanyl)-butyric acid

Database IDs

• CAS Number: 80357-74-0
• MDL Number: MFCD00022879
• PubChem SID: 162106377
• PubChem CID: 294538

CALCULATED PROPERTIES

• Acid pKa: 4.3385615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1363566
• LogD (pH = 7.4): 0.39054304
• Log P: 3.3258183
• Molar Refractivity: 64.9491 cm^3
• Polarizability: 26.575651 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.082

Safety Information

• European Hazard Symbols: Corrosive (C); Toxic (T)
• Risk Statements: R:22-34
• Safety Statements: S:26-27/28-36/37/39-46-64

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05214998

MP Biomedicals Rare Chemical collection